EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions

作者：Ponce, S.^*; Margine, E. R.; Verdi, C.; Giustino, F.^*

来源：Computer Physics Communications, 2016, 209: 116-133.

DOI：10.1016/j.cpc.2016.07.028

• Electron-phonon coupling
• Wannier functions
• Electronic transport
• Superconductivity

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related properties in solids accurately and efficiently. The EPW v4 program can be used to compute electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. The code now supports spin-orbit coupling, time-reversal symmetry in non-centrosymmetric crystals, polar materials, and k and q-point parallelization. Considerable effort was dedicated to optimization and parallelization, achieving almost a ten times speedup with respect to previous releases. A computer test farm was implemented to ensure stability and portability of the code on the most popular compilers. and architectures. Since April 2016, version 4 of the EPW code is fully integrated in and distributed with the Quantum ESPRESSO package, and can be downloaded through QE-forge at http://qe-forge.org/gf/project/q-e. @@@ Program summary @@@ Program title: EPW @@@ Catalogue identifier: AEHA_v2_0 @@@ Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEHA_v2_0.html @@@ Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland @@@ Licensing provisions: GNU General Public Licence 3 @@@ No. of lines in distributed program, including test data, etc.: 1635099 @@@ No. of bytes in distributed program, including test data, etc.: 22533187 @@@ Distribution format: tar.gz @@@ Programming language: Fortran 90, MPI. @@@ Computer: Non-specific. @@@ Operating system: Unix/Linux. @@@ RAM: Typically 2GB/core @@@ Classification: 7.3, 7.8, 7.9. @@@ External routines: LAPACK, BLAS, MPI, FFIW, Quantum-ESPRESSO package [1] @@@ Does the new version supersede the previous version?: Yes @@@ Nature of problem: @@@ Calculation of electron and phonon self-energies, linewidths, electron-phonon scattering rates, electron-phonon coupling strengths, transport spectral functions, electronic velocities, resistivity, anisotropic superconducting gaps and spectral functions within the Migdal-Eliashberg theory. @@@ Solution method: @@@ The code relies on density-functional perturbation theory and maximally localized Wannier functions. @@@ Reasons for new version: @@@ New features (listed in the paper) and optimization of the code. @@@ Summary of revisions: @@@ Recent developments and new functionalities are described in Section 2 of the paper. @@@ Running time: @@@ Up to several hours on several tens of processors.

• 出版日期2016-12